4-bromo-1-methyl-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 27336
• Molecular Formular: C5H7BrN4O
• Molecular Mass: 219.03928
• Monoisotopic Mass: 217.98032286
• SMILES: c1(c(cn(n1)C)Br)C(=O)NN
• Canonical SMILES: Cn1cc(c(n1)C(=O)NN)Br
• InChI: InChI=1S/C5H7BrN4O/c1-10-2-3(6)4(9-10)5(11)8-7/h2H,7H2,1H3,(H,8,11)
• InChIKey: JINYGSMERXPQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-pyrazole-3-carbohydrazide
• IUPAC Traditional name: 4-bromo-1-methylpyrazole-3-carbohydrazide
• Synonyms: 4-Bromo-1-methyl-1H-pyrazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD02253808
• PubChem SID: 160990643
• PubChem CID: 605116

CALCULATED PROPERTIES

• Acid pKa: 10.96151
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10938165
• LogD (pH = 7.4): 0.10976164
• Log P: 0.10987343
• Molar Refractivity: 55.7747 cm^3
• Polarizability: 16.29401 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false